N-(1-ethyl-1H-1,2,4-triazol-3-yl)-4-(3-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 580129
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: N1(C(=O)Nc2ncn(n2)CC)C(C(=O)N(c2cc(OC)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)N1CCN(C(C1=O)C)C(=O)Nc1ncn(n1)CC
• InChI: InChI=1S/C17H22N6O3/c1-4-21-11-18-16(20-21)19-17(25)22-8-9-23(15(24)12(22)2)13-6-5-7-14(10-13)26-3/h5-7,10-12H,4,8-9H2,1-3H3,(H,19,20,25)
• InChIKey: TUIIIZNJQXMTKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-4-(3-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(1-ethyl-1,2,4-triazol-3-yl)-4-(3-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide
• 别名: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-4-(3-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.620119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.117616
• LogD (pH = 7.4): 1.1175916
• Log P: 1.1176165
• 摩尔折射率: 108.6291 cm^3
• 极化性: 35.89798 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.19
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4